(2S)-N-[(1R,2R)-2-(benzyloxy)cyclopentyl]-1-(piperidin-4-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 326033
• 分子式: C22H33N3O2
• 平均质量: 371.51632
• 单一同位素质量: 371.25727731
• SMILES: N1([C@H](C(=O)N[C@H]2[C@H](OCc3ccccc3)CCC2)CCC1)C1CCNCC1
• Canonical SMILES: O=C([C@@H]1CCCN1C1CCNCC1)N[C@@H]1CCC[C@H]1OCc1ccccc1
• InChI: InChI=1S/C22H33N3O2/c26-22(20-9-5-15-25(20)18-11-13-23-14-12-18)24-19-8-4-10-21(19)27-16-17-6-2-1-3-7-17/h1-3,6-7,18-21,23H,4-5,8-16H2,(H,24,26)/t19-,20+,21-/m1/s1
• InChIKey: PMAIXGBJHGKQDB-QHAWAJNXSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-[(1R,2R)-2-(benzyloxy)cyclopentyl]-1-(piperidin-4-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-N-[(1R,2R)-2-(benzyloxy)cyclopentyl]-1-(piperidin-4-yl)pyrrolidine-2-carboxamide
• 别名: N-[(1R,2R)-2-(benzyloxy)cyclopentyl]-1-piperidin-4-yl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.332477
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.5625832
• LogD (pH = 7.4): -0.8028437
• Log P: 1.9937961
• 摩尔折射率: 107.3728 cm^3
• 极化性: 42.559975 Å^3
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.92
• LOG S: -3.55
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 6